methyl({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}){[1-(trifluoromethyl)cyclopropyl]methyl}amine

• ChemBase编号: 780926
• 分子式: C14H16F3N5
• 平均质量: 311.3055496
• 单一同位素质量: 311.1357802
• SMILES: C1(C(F)(F)F)(CC1)CN(Cc1cc(c2nnn[nH]2)ccc1)C
• Canonical SMILES: CN(CC1(CC1)C(F)(F)F)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C14H16F3N5/c1-22(9-13(5-6-13)14(15,16)17)8-10-3-2-4-11(7-10)12-18-20-21-19-12/h2-4,7H,5-6,8-9H2,1H3,(H,18,19,20,21)
• InChIKey: KRPJGOXARMPEEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}){[1-(trifluoromethyl)cyclopropyl]methyl}amine
• IUPAC传统名: methyl({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}){[1-(trifluoromethyl)cyclopropyl]methyl}amine
• 别名: N-methyl-1-[3-(1H-tetrazol-5-yl)phenyl]-N-{[1-(trifluoromethyl)cyclopropyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 4.247823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69579995
• LogD (pH = 7.4): 0.847631
• Log P: 0.7166875
• 摩尔折射率: 89.2355 cm^3
• 极化性: 28.595264 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -1.94
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6